7ILU

Group deposition for crystallographic fragment screening of SARS-CoV-2 nucleocapsid protein (CTD) -- Crystal Structure of SARS-CoV-2 nucleocapsid protein (CTD) in complex with Z2234920345 (Nprot-x0220)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-08-07
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9126
Spacegroup name	I 41
Unit cell lengths	88.167, 88.167, 40.887
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	62.340 - 1.620
R-factor	0.21243
Rwork	0.210
R-free	0.25774
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6yun
RMSD bond length	0.006
RMSD bond angle	1.401
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.343	1.741
High resolution limit [Å]	1.619	1.619
Rmerge	0.048	0.912
Rmeas	0.052	1.026
Rpim	0.021	0.457
Total number of observations	63722	2351
Number of reflections	10208	508
<I/σ(I)>	11.5	1.5
Completeness [%]	50.6
Redundancy	6.2	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	298	0.1 M HEPES, pH 7.8, 10 % isopropanol, 23 % PEG4000